Ian Harvey Hillier

Ian Harvey Hillier's AcademicInfluence.com Rankings

Ian Harvey Hillier

Chemistry

#2389

World Rank

#3292

Historical Rank

Quantum Chemistry

#27

World Rank

#27

Historical Rank

chemistry Degrees

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Chemistry

Ian Harvey Hillier's Degrees

PhD Chemistry University of California, Berkeley
Bachelors Chemistry University of Oxford

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Ian Harvey Hillier's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions (1973) (269)
Computer simulation of zeolite structure and reactivity using embedded cluster methods (1997) (149)
Ab initio molecular orbital calculations of transition metal complexes. I. The electronic structure of nickel tetracarbonyl and chromium hexacarbonyl (1971) (135)
X-Ray and molecular dynamics studies of concanavalin-A glucoside and mannoside complexes Relating structure to thermodynamics of binding (1998) (134)
A theoretical interpretation of the bonding, and the photoelectron and ultra-violet spectra of sulphur dioxide (1971) (132)
Theoretical Studies of Transannular Interactions. I. Benzene Excimer Fluorescence and the Singlet States of the Paracyclophanes (1966) (131)
An ab initio study of tautomerism of uracil, thymine, 5-fluorouracil, and cytosine (1984) (123)
A quantum Mechanical Investigation of the Conformational Energetics of the Alanine and Glycine Dipeptides in the Gas Phase and in Aqueous Solution (1994) (117)
Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules. (2007) (114)
Catalytic Mechanism of the Enzyme Papain: Predictions with a Hybrid Quantum Mechanical/Molecular Mechanical Potential (1997) (112)
Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules? (2007) (106)
Bonding in some donor–acceptor complexes involving boron trifluoride. Study by means of ESCA and molecular orbital calculations (1973) (100)
On the bonding of the ions PO4 3-, SO4 2-, ClO4 -, ClO3 - and CO3 2- as studied by X-ray spectroscopy and ab initio SCF-MO calculations (1972) (99)
Modified avrami equation for the bulk crystallization kinetics of spherulitic polymers (1965) (91)
MC−SCF study of the Diels-Alder reaction between ethylene and butadiene (1988) (91)
Carbohydrate-protein recognition: molecular dynamics simulations and free energy analysis of oligosaccharide binding to concanavalin A. (2001) (89)
Master equation methods for multiple well systems: application to the 1-,2-pentyl system. (2007) (85)
Tautomerism in uracil, cytosine and guanine: a comparison of electron correlation predicted by ab initio and density functional theory methods (1995) (85)
What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst? (2011) (81)
The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods. (2009) (73)
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase (2000) (72)
Ab initio calculations of transition metal complexes (1974) (71)
Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent (1998) (68)
Theoretical studies of the tautomeric equilibriums and isomer energetics of 2-, 3-, and 4-hydroxypyridine (1983) (68)
Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules. (2007) (66)
Enzyme-activated surfactants for dispersion of carbon nanotubes. (2009) (65)
CHEMICAL REACTIVITY STUDIED BY HYBRID QM/MM METHODS (1999) (63)
Mechanism of Acid Dissociation in Water Clusters: Electronic Structure Studies of (H2O)nHX (n = 4, 7; X = OH, F, HS, HSO3, OOSO2H, OOH·SO2) (1999) (63)
AB INITIO QUANTUM CHEMICAL CALCULATIONS ON URANYL UO22+, PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES (1995) (63)
Experimental and Theoretical Study of the Valence Band of Polyethylene (1972) (59)
On the Electronic Structure of Some Nitrogen‐Containing Molecules as Studied by Ab Initio SCF MO Calculations and High‐Energy Electron Spectroscopy (1971) (58)
Photoelectron spectroscopy with variable photon energy. A study of the metal hexacarbonyls M(CO)6 where M = Cr, Mo, and W (1987) (56)
Photoelectron asymmetry measurements for CFCl3, CF 2Cl2 and CF3Cl in the photon energy range 18-80 eV (1985) (56)
Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions (1970) (56)
Tautomerism of 1,2,3- and 1,2,4-triazole in the gas phase and in aqueous solution : a combined ab initio quantum mechanics and free energy perturbation study (1990) (55)
Low energy photoelectron spectroscopy of solids. Aspects of experimental methodology concerning metals and insulators (1977) (55)
High energy photoelectron spectroscopy of transition metal complexes. Part 1.—Bonding in substituted and unsubstituted first row carbonyls (1972) (53)
Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method. (2009) (51)
On the origin of satellite peaks in the high energy photoelectron spectra of some transition metal carbonyls (1971) (50)
Ab initio molecular orbital calculations of transition metal complexes: III. The ground states of the permanganate, chromate and vanadate ions as studied by extended basis SCF-MO calculations and X-ray spectroscopy (1972) (50)
Configuration interaction calculations of the Auger spectrum of CH4, HF, H2O and CO (1976) (50)
The Prediction of Tautomer Equilibria in Hydrated 3-Hydroxypyrazole: A Challenge to Theory (1993) (49)
A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical (1970) (48)
Assessment of QM/MM Scoring Functions for Molecular Docking to HIV-1 Protease (2009) (48)
Adsorption of water and methanol on zeolite Bro/nsted acid sites: An ab initio, embedded cluster study including electron correlation (1996) (48)
Olefin Metathesis by Grubbs–Hoveyda Complexes: Computational and Experimental Studies of the Mechanism and Substrate-Dependent Kinetics (2013) (48)
The electronic structure of transition metal complexes containing organic ligands: IV. Low and high energy photoelectron spectra andab initioSCF MO calculations of iron tricarbonyl trimethylenemethane (1974) (48)
Accurate calculations of the relative energies of the tautomers of cytosine and guanine (1989) (48)
Electrochemical oxidation of organometallic complexes. Carbene and Lewis base complexes of chromium, molybdenum, and tungsten carbonyls (1973) (46)
Electron delocalization in the metallabenzenes: a computational analysis of ring currents. (2008) (45)
A new theoretical prediction of the infrared spectra of cytosine tautomers (1992) (45)
Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations. (2008) (45)
Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions. (2008) (45)
Interplay of structure and reactivity in a most unusual furan Diels-Alder reaction. (2006) (44)
The electronic structure of transition metal complexes containing organic ligands: II. Low energy photoelectron spectra andab initioSCF MO calculations of dibenzene chromium and benzene chromium tricarbonyl (1975) (43)
Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin. (2006) (43)
The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections. (2008) (43)
Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach. (2004) (42)
Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study. (2009) (42)
Searching for the hidden hydrides : the competition between alkene isomerization and metathesis with Grubbs catalysts (2012) (41)
N to C aryl migration in lithiated carbamates: alpha-arylation of benzylic alcohols. (2009) (40)
Calculations of hydrogen tunnelling and enzyme catalysis: A comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase (2002) (40)
Which density functional should be used to study actinyl complexes? (2009) (40)
Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion (1970) (40)
Monte Carlo simulation of F−(H2O)4 using an ab initio potential (1999) (40)
Elucidation of the mechanism of alkene epoxidation by hydrogen peroxide catalysed by titanosilicates: a computational study (1998) (40)
Low temperature CVD growth of PbS films on plastic substrates. (2011) (39)
On the mechanism of proton transfer in the 2-hydroxypyridine α 2-pyridone tautomeric equilibrium (1984) (39)
Rearrangement and fragmentation processes on the potential energy surfaces of thioformaldehyde molecule and cation (1985) (39)
Ab initio molecular orbital calculations of transition metal complexes (1973) (39)
A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges (1997) (39)
Configuration interaction calculations of the satellite peaks associated with Cls ionization of carbon monoxide (1977) (38)
The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes. (2003) (37)
Ab initio calculations of d orbital participation in some sulphur compounds (1969) (37)
A configuration interaction calculation of the potential energy surface of Li3 (1977) (37)
Non-dissociative proton transfer in 2-pyridone–2-hydroxypyridine. An ab initio molecular orbital study (1987) (36)
Tautomeric equilibria in 2-hydroxypyridine and in cytosine. An assessment of density functional methods, including gradient corrections (1994) (36)
Understanding the Decomposition Pathways of Mixed Sulfur/Selenium Lead Phosphinato Complexes Explaining the Formation of Lead Selenide (2011) (36)
Mechanism of secondary crystallization of polymethylene (1965) (36)
The nature of the metal---metal interaction in tetra--carboxylatochromium(II) systems (1976) (36)
Combined Density Functional, Self-Consistent Reaction Field Model of Solvation (1995) (35)
Effect of Ligand‐Field Terms in Approximate Molecular‐Orbital Calculations on Metal Complexes (1969) (35)
Satellite peaks in the high energy photoelectron spectra of some small first row molecules (1973) (35)
A theoretical study of the bonding in methyllithium, trimethylborane and dimethylzinc (1972) (35)
The dithiolene ligand--'innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes. (2007) (35)
Embedded Cluster Model for the ab Initio Study of Broensted Acidity in Zeolites (1994) (35)
Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes (2010) (34)
Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties. (2006) (33)
A combined quantum mechanical/molecular mechanical model of the potential energy surface of ester hydrolysis by the enzyme phospholipase A2 (1991) (33)
STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL ENERGY SURFACES : IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR OXYGEN (1995) (33)
High energy photoelectron spectroscopy of transition metal complexes. Part 2.—Metallocenes (1973) (32)
Single-crystal electronic spectrum of tetraphenylarsonium oxotetrachlorochromate(V), [C6H5)4As][CrOC14], and an ab initio calculation of the bonding and excited states of oxotetrachlorochromate(V) (1976) (32)
Towards modelling bioactive glasses: Quantum chemistry studies of the hydrolysis of some silicate structures (2003) (32)
Low energy photoelectron spectroscopy of solids. Photoelectron spectra of carbonate, phosphate, sulphate, triborate and ethanoate ions (1978) (32)
Theoretical Studies of Transannular Interactions. II. The Triplet States of the Paracyclophanes (1966) (32)
Correlation effects and the nature of the metalmetal bond in DI-chromium and DI-molybdenum complexes (1977) (32)
Lithium choreography: intramolecular arylations of carbamate-stabilised carbanions and their mechanisms probed by in situ IR spectroscopy and DFT calculations. (2012) (31)
Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical/molecular mechanical methods. (1998) (31)
Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies. (2003) (31)
Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional (2009) (31)
VARIABLE PHOTON ENERGY PHOTOELECTRON-SPECTROSCOPY OF OSO4 AND PSEUDOPOTENTIAL CALCULATIONS OF THE VALENCE IONIZATION ENERGIES OF OSO4 AND RUO4 (1992) (31)
Ab initio SCF-MO calculations of the electronic structures of PH3, PF3 and PMe3 (1970) (31)
A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase. (2010) (31)
The structure and stability of the dications, XH2+itn(X = N, O, P, S) (1983) (31)
Correlation effects and the 1s hole satellite spectrum of N2 (1977) (31)
Cluster models of the dissociation of water on the surface of galena (PbS) (1999) (30)
The nature and function of the catalytic centres of the DMSO reductases. (2005) (30)
Combined quantum mechanical–molecular mechanical study of catalysis by the enzyme phospholipase A2: an investigation of the potential energy surface for amide hydrolysis (1991) (30)
Modelling the adsorption of uranyl on the surface of goethite (2002) (30)
The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections. (2008) (30)
Theoretical study of the electronic structure of the transition metal dimers, Sc2, Cr2, Mo2 and Ni2 (1980) (30)
Electron correlation and the nature of the sextuple bond in the dimolybdenum molecule (1980) (30)
A computational method of performing MC SCF calculations using bonded functions (1976) (30)
A theoretical study of the adsorption of simple molecules on MgO surfaces: CO, HCO, HOC, H2CO, HCOH, CH2OH and CH3O (1984) (30)
Multi-centre bonding in the carboranes: An ab initio and semi-empirical molecular orbital study (1973) (29)
Mapping the potential energy surfaces for ring-closing metathesis reactions of prototypical dienes by electronic structure calculations. (2011) (29)
Approximate molecular orbital calculations on metallo-organic complexes (1969) (29)
QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states. (2008) (29)
Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values (2003) (29)
Ab initio calculations of the structure and infrared spectrum of PO2, P2O and P4O (1990) (28)
Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding. (2010) (28)
Effect of Solvent on the Claisen Rearrangement of Allyl Vinyl Ether Using ab initio Continuum Methods (1994) (28)
What is the mechanism of phosphoryl transfer in protein kinases? A hybrid quantum mechanical/molecular mechanical study (1999) (28)
Ab initio study of the symmetric reaction path of H 2 with a surface V center in magnesium oxide (1983) (28)
Approximate Molecular Orbital Calculations for the Transition‐Metal Carbonyls, Ni(CO)4, Co(CO)4−, Fe(CO)4=, Fe(CO)5, and Cr(CO)6 (1970) (28)
Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations. (2003) (27)
The Mechanism of the Stereospecific Intramolecular Arylation of Lithiated Ureas: The Role of Li+ Probed by Electronic Structure Calculations, and by NMR and IR Spectroscopy (2012) (27)
Photoelectron asymmetry measurements for CHF3 and CF4 in the photon energy range 19 to 80 eV (1985) (27)
Accurate calculations of the oxo–hydroxy tautomers of uracil (1990) (27)
The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas. (2010) (27)
Ab initio molecular orbital calculations of transition metal complexes: II. The electronic structure of the tetracyanonickelate anion and nickel cyclopentadienyl nitrosyl (1972) (27)
High energy photoelectron spectroscopy of transition metal complexes. Part 4.—Bis(arene) and related complexes of chromium, manganese and iron (1974) (27)
Exploring reaction pathways with transition path and umbrella sampling: application to methyl maltoside. (2006) (27)
An experimental and theoretical study of the Auger spectrum of nitrous oxide (1976) (26)
Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation. (2006) (26)
Low-energy photoelectron spectroscopy of solids. Electronic structure of the cyanide, nitrite, and nitrate ions (1977) (26)
A theoretical study of methoxy group rotation in anisole (1990) (26)
Speciation in Aqueous Zinc Chloride. An ab Initio Hybrid Microsolvation/Continuum Approach (1996) (26)
Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation (2014) (26)
EFFECT OF HYDRATION ON THE BARRIER TO INTERNAL ROTATION IN FORMAMIDE. QUANTUM MECHANICAL CALCULATIONS INCLUDING EXPLICIT SOLVENT AND CONTINUUM MODELS (1996) (26)
Structure, stability and energetics of the neutral and singly and doubly ionized first- and second-row hydrides (1984) (26)
The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin. (2010) (26)
Comments on the Influence of Intermediate Excitons and Exchange Forces on the Interaction in Molecular Crystals: The Crystal Structure of Chlorine (1967) (26)
A theoretical interpretation of the satellite peaks associated with core electron ionization of N2O (1976) (26)
Satellite phenomena in the high energy photoelectron spectra of tetramethyl-p-phenylenediamine (TMPD), tetracyanoquinodimethane (TCNQ), and their derivatives. Experimental and theoretical study (1973) (26)
Interpretation of high energy photoelectron spectra satellite peaks by semi-empirical molecular orbital calculations (1972) (25)
Promotion of oxygen atom transfer in Mo and W enzymes by bicyclic forms of the pterin cofactor. (2005) (25)
The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods. (2011) (25)
A theoretical study using ab initio methods of tautomerism in cytosine in the gas phase and in water (1992) (25)
Tautomeric equilibria in 3- and 5-hydroxyisoxazole in the gas phase and in aqueous solution: a test of molecular dynamics and continuum models of solvation (1992) (25)
The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations. (2008) (24)
Theoretical study of the electronic structure and barriers to rotation in H2O2 and H2S2 (1970) (24)
Correlation effects and the bonding in Mo2 and Cr2 (1982) (24)
Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations. (2011) (24)
Structure and Reactivity of Dinitrogen Pentoxide in Small Water Clusters Studied by Electronic Structure Calculations (2000) (24)
The solvated fluoride anion can be a good nucleophile. (2005) (24)
AN ALTERNATIVE ROLE FOR THE CONSERVED ASP RESIDUE IN PHOSPHORYL TRANSFER REACTIONS (1998) (24)
Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds. (2007) (24)
Binding Energy of F(H2O)- and the Simulation of Fluoride Water Clusters Using a Hybrid QM/MM (Fluctuating Charge) Potential (1999) (24)
The crystallization of poly(ethylene oxide) fractions: Temperature dependence of growth rate (1972) (24)
Interpretative methods in photoelectron spectroscopy (1973) (23)
Hydrolysis of SO3 and ClONO2 in water clusters - A combined experimental and theoretical study (1997) (23)
Ab Initio Calculations of the Ground, Excited, and Ionic States of Titanium and Vanadium Tetrachlorides (1976) (23)
Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution (1993) (23)
Hydration free energies of nucleic acid bases using an ab initio continuum model (1993) (23)
Conformational behaviour of the architectural units of peptides and proteins. Assessment of current understanding by ab initio quantum mechanical methods and refinement of the dipeptide energy surface. (1979) (23)
Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation (1995) (23)
Aqueous Acceleration of the Claisen Rearrangement of Allyl Vinyl Ether: A Hybrid, Explicit Solvent, and Continuum Model (1995) (23)
Theoretical study of the bonding in P4 and N4 (1972) (22)
Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions. (2003) (22)
Correlation effects in the ground and ionic states of Mo2(O2CH)4 and Cr2(O2CH)4 (1982) (21)
The relative stabilities of dihydropterins; a comment on the structure of Moco, the cofactor of the oxomolybdoenzymes (1997) (21)
Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction (1985) (21)
Cadmium sulfide and cadmium phosphide thin films from a single cadmium compound. (2011) (21)
Van der Waals and charge-transfer complexes of molecular oxygen and water (1992) (21)
The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures. (2007) (21)
Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models (1999) (21)
Photoelectron spectroscopy of transition metal complexes (1979) (21)
A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions. (2008) (21)
The bulk crystallization kinetics of polypropylene and polybutene (1965) (20)
Theoretical studies of vibrational frequency shifts upon hydrogen bonding. The carbonyl stretching mode in complexes of formaldehyde (1988) (20)
A quantum mechanical/molecular mechanical model of inhibition of the enzyme phospholipase A2 (1991) (20)
The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(II) containing proteins and mineral surfaces, probed by DFT calculations. (2011) (20)
Simulation of the charge transfer absorption of the H2O/O2 van der Waals complex using high level ab initio calculations (1996) (20)
The electronic structure of dinuclear transition-metal complexes containing metal—metal interactions: I. He(I) and HE(II) photoelectron spectra of hexacarbonyldicobalt (μ-alkyne) complexes (1980) (20)
Theoretical study of the geometry of PH3, PF3 and their ground ionic states (1973) (20)
A theoretical study, including correlation, of the low-lying states of the ethynyl radical (1975) (20)
On the bonding and the photoelectron spectra of Ni(PF3)4 and Pt(PF3)4 (1970) (20)
Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (σp (2001) (20)
On the contribution of orbital relaxation to ESCA chemical shifts (1970) (19)
EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR DIOXIDE AND BISULFITE BY HYDROGEN PEROXIDE IN WATER CLUSTERS USING AB INITIO METHODS (1998) (19)
A single crystal model for the crystallization rate of bulk polymethylene (1964) (19)
An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase (2006) (19)
Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations (1996) (19)
A theoretical study of the electronic structure of phosphine oxide and trimethylphosphine oxide and the donor–acceptor properties of phosphine and trimethylphosphine (1970) (19)
An embedding approach for the calculation of STM images: Method development and application to galena (PbS) (1997) (19)
High energy photoelectron spectroscopy of transition metal complexes. Part 3.—Direct measurement and interpretation of the core level shifts between free and complexed CO, and the bonding in some substituted manganese pentacarbonyls (1973) (19)
Theoretical and experimental study of the low energy ionic states of π-cyclopentadienylnickel nitrosyl (1974) (19)
The potential energy surfaces of N2O2 species: implications for selective catalytic reduction (2000) (19)
Theoretical study of the electronic structure of sulphur dioxide (1970) (18)
Ab initio localized orbital calculations of the bonding in phosphines and phosphine complexes (1972) (18)
Photoelectron studies of metal carbonyls. Part 4.1—Mono-substituted complexes of chromium and tungsten carbonyls (1974) (18)
An ab initio study of the bonding in phosphine borane, trifluorophosphine broane and trifluorophosphine oxide (1971) (18)
Exploration of the atmospheric reactivity of N2O5 and HCl in small water clusters using electronic structure methods (2000) (18)
The electronic structure of dinuclear transition-metal complexes containing metal—metal interactions: II. He(I) and He(II) photoelectron spectra of hexacarbonyldi-irondisulfur and related complexes (1980) (18)
A theoretical study of the infrared spectra of guanine tautomers (1993) (18)
Theoretical analysis of peptidyl alpha-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design. (2004) (18)
Ab initio calculation of the bonding in nickel tetracarbonyl (1971) (17)
Ab initio SCF-MO calculations on the architectural unit of peptides and protiens (1978) (17)
Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential (1995) (17)
Ab initio calculations of the bonding in phosphine, phosphorus trifluoride, and trimethylphosphine (1970) (17)
Photoelectron spectra and electronic structure of the transition metal dichlorides, MCl2(M = Cr, Mn, Fe, Co, Ni) (1980) (17)
Lithium Choreography Determines Contrasting Stereochemical Outcomes of Aryl Migrations in Benzylic Carbamates, Ureas and Thiocarbamates (2015) (17)
The mechanism of the catalysis of the Claisen rearrangement of chorismate to prephenate by the chorismate mutase from Bacillus subtilis. A molecular mechanics and hybrid quantum mechanical/molecular mechanical study (1996) (17)
On partitioning the overlap charge density in self-consistent charge molecular-orbital calculations (1969) (17)
On the assignment of the He I photoelectron spectrum of silicon tetrafluoride (1972) (17)
Accurate prediction of the relative energies of the six tautomers of uracil (1983) (17)
Modelling of electrostatic interactions between nucleotide bases using distributed multipoles (1993) (17)
Prediction of whole reaction paths for large molecular systems (1994) (17)
Thermochemical and Theoretical Studies on Cyclohexanediones (2010) (17)
Ab initio hybrid quantum mechanical/molecular mechanical studies of the mechanisms of the enzymes protein kinase and thymidine phosphorylase (2000) (17)
How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. (2006) (16)
Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations. (2003) (16)
Binding of Pollutant Aromatics on Carbon Nanotubes and Graphite (2010) (16)
Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins. (2005) (16)
High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases. (2008) (16)
Preparation and crystal structure of tetracopper(I) tetrakis(6-methyl-2-oxypyridine) [Cu4(mhp)4] (1982) (16)
The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations (1995) (16)
Use of Koopmans' theorem to interpret core electron ionization potentials (1973) (16)
Solvation and solid state effects on the structure and energetics of the tautomers of creatinine (1997) (16)
The potential energy curves of ArC (1979) (15)
Quantum Cell Model. I. The Uniform Potential Approximation (1964) (15)
ab initio molecular orbital study of the geometry of the interhalogens (1973) (15)
An ab initio calculation of the bonding, excited states, and g value of tetrachlorocobaltate(II), (CoCl4)2- (1976) (15)
The theoretical description of ionic states observed by high energy photoelectron spectroscopy (1973) (15)
Configuration interaction calculations of the valence ionization energies of the water dimer (1982) (15)
Interpretation of the valence photoelectron spectra of Mn(CO)5H, Mn(CO)5CH3 and Fe(CO)4H2 (1975) (15)
Crystallization of poly(ethylene oxide) fractions: Crystallization isotherms (1972) (15)
The facile decomposition of chlorine nitrate in small water clusters (1999) (15)
How is N–N bond formation facilitated by P450 NO reductase? A DFT study (2005) (15)
PREDICTION OF TRANSITION STATE STRUCTURE IN PROTEIN TYROSINE PHOSPHATASE CATALYSIS USING A HYBRID QM/MM POTENTIAL (1997) (15)
Exploration of the Mechanism of the Activation of ClONO2 by HCl in Small Water Clusters Using Electronic Structure Methods (2000) (15)
Reversible aryl migrations in metallated ureas: controlled inversion of configuration at a quaternary carbon atom. (2013) (15)
Observation of resonance effects in the relative partial photoionization cross sections of the d bands of M(CO)6, M = Cr, Mo and W (1986) (15)
Assessment of quantum mechanical continuum models of solvation: the prediction of tautomer equilibria, partition coefficients and amine basicity (1993) (14)
Insights into the Activity and Specificity of Trypanosoma cruzi trans-Sialidase from Molecular Dynamics Simulations (2013) (14)
Single‐Particle Theory for Systems at High Densities. I. Characteristic Reduction Parameters for the Mie—Lennard‐Jones Pair Interaction Potential from Zero‐Point Crystal Data (1965) (14)
Ab initio SCF–MO calculations of the bonding in phosphorus trichloride and phosphorus oxychloride (1970) (14)
Is nevirapine atropisomeric? Experimental and computational evidence for rapid conformational inversion. (2012) (14)
An approximate molecular orbital theory of large molecules. General formalism and application to the sulphate ion and sulphur hexafluoride (1969) (14)
Correlation effects in the ground and ionic states of bis(.pi.-allyl)nickel (1985) (14)
Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential (1997) (14)
A theoretical study of the protomeric equilibrium of 6-chloro-2-hydroxypyridine in the gas phase and in solution (1991) (14)
Calculation of the valence ionization energies of Ni(CO)4 and Cr(NO)4 (1989) (14)
Ab initio mo studies of the decomposition of energetic materials. I. Hydrogen transfer in tnt and in model systems (1988) (14)
Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions (2001) (14)
Interpretation of the low energy photoelectron spectra of dimolybdenum(II) and dichromium(II) tetra-µ-carboxylates (1978) (14)
A theoretical study of hydrolysis by phospholipase A2: the catalytic role of the active site and substrate specificity (1990) (14)
Theoretical study of reactive processes in the FH + 2 system by ab initio MCSCF-CI and diatomics-in-molecules calculations (1978) (14)
Ligand effects in the formation of tertiary carbanions from substituted tertiary aromatic amides. (2011) (14)
Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods. (2001) (14)
The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methods. (2007) (14)
Can the semiempirical PM3 scheme describe iron‐containing bioinorganic molecules? (2006) (14)
A theoretical and experimental study of the bonding in PF3·BH3 (1970) (14)
Statistics of Random Placement, Subject to Restrictions, on a Linear Lattice (1963) (13)
The electronic structure of CrO3+ and MoO3+ complexes (1975) (13)
Potential interactions between boron ions and rare gases (1978) (13)
Mechanism and transition state structure for papain catalysed amide hydrolysis, using a hybrid QM/MM potential (1996) (13)
Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants (2019) (13)
An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions. (2010) (13)
The high energy photoelectron spectra of and bonding in transition metal carbonyls (1971) (13)
FORMATION OF H2SO4 FROM SO3, AND H2O, CATALYSED IN WATER CLUSTERS (1997) (13)
On the relationship between structure and reaction rate in olefin ring-closing metathesis. (2010) (13)
The effect of water on the Claisen rearrangement of allyl vinyl ether:theoretical methods including explicit solvent and electron correlation (1997) (13)
Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant (2001) (13)
Electronic structure of syndnones. An investigation by means of ESCA and molecular orbital calculations (1972) (13)
Ab initio molecular orbital calculations of the ground and excited states of the monomeric linear dichlorides MCl2 (where M = chromium, cobalt, or copper) (2002) (13)
Solvation of alanine dipeptide: a quantum mechanical treatment (1993) (13)
A theoretical study, using ab initio methods, of tautomerism in 3-amino-1,2,4-triazole in the gas phase and in aqueous solution (1992) (13)
d-Orbital participation in the bonding in molecules containing phosphorus, sulphur, and chlorine studied by ab initio SCF–MO calculations (1970) (12)
Determination of the barrier to CN bond rotation in captopril: Application of reference deconvolution to line‐shape analysis (1990) (12)
Theoretical interpretation of 1s hole satellite peaks of formaldehyde (1975) (12)
Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study (2000) (12)
Stieltjes-Tchebycheff calculations in the static-exchange approximation of photoexcitation and ionisation in water (1981) (12)
Ab initio configuration interaction calculations of the NIs (NO2) core-hole states of p-nitroaniline (1982) (12)
The breakdown of the one‐electron picture in the ligand XPES of Mo2 (O2CH)4, Mo2 (O2CCH3)4, and Cr2 (O2CCH3)4 (1982) (12)
Experimental and theoretical study of the electronic structures of sulphuryl fluoride and perchloryl fluoride (1972) (12)
A theoretical study of the 1s photoelectron spectrum of O2 (1977) (12)
Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4 (1975) (12)
Theoretical Studies of Transannular Interactions. III. The Absorption and Emission Spectra of a Multilayered Paracyclophane (1966) (12)
Modelling the reaction OH- + CO2 → HCO- 3 in the gas phase and in aqueous solution: a combined density functional continuum approach (1994) (12)
Which density functional should be used to model hydration (2000) (11)
A molecular dynamics study of the conformation of the alanine dipeptide in aqueous solution using a quantum mechanical potential (1997) (11)
The bonding and photoelectron spectra of Mn(CO)5H and Mn(CO)5CH3 (1972) (11)
Exploration of the Mechanism of the Hydrolysis of Chlorine Nitrate in Small Water Clusters Using Electronic Structure Methods (1999) (11)
Electron correlation and the structure of 1- and 2-hydrotrioxy. An ab initio and density functional approach (1995) (11)
Theoretical study of the electronic structure of the diboron and tetraboron tetrahalides (1974) (11)
Semiempirical Molecular Orbital Scheme To Study Lanthanide(III) Complexes: PM3 Parameters for Europium, Gadolinium, and Ytterbium. (2007) (11)
Electronic structure and assignment of the ultraviolet photoelectron spectra of 6-methyl-2-oxo-pyridine complexes of dichromium(II) and dimolybdenum(II) (1980) (11)
Satellite structure in the 1s photoelectron spectra of CH4, NH3 and H2O, calculated by ab initio methods (1983) (11)
The calculation of the ionization energies of CrOCl3 by configuration-interaction and ΔSCF methods (1979) (11)
Theoretical study of the inversion barriers of monochloramine and hydroxylamine (1990) (11)
Nature of Cr—Cr “quadruple bond”. Photoelectron spectra of solid tetra-µ-acetatodichromium(II), solid and gaseous tetra-µ-trifluoroacetate-dichromium(II), and gaseous tetra-µ-{6-methyl-2-hydroxypyridine}-dichromium(II) and -dimolybdenum(II) (1979) (11)
Ab initio refinement of an orbital-centred force field for biomolecules: orbital localisation and parameterisation of the C-O-P(O2)-O-C fragment of nucleotides. (1981) (11)
Ab initio calculations of the bonding in phosphorus trichloride, phosphorus oxide trichloride, and phosphorus sulphide trifluoride (1972) (10)
Calculations of the structures, stabilities, Raman spectra, and NMR spectra of cadmium halide hydroxide (CdCln(OH2)a2-n, CdBrn(OH2)a2-n), and zinc chloride hydroxide (ZnCln(OH2)a2-n) species in aqueous solution (1992) (10)
Experimental and theoretical study of the electronic structures of thionyl fluoride, sulphur tetrafluoride and sulphur tetrafluoride oxide (1981) (10)
Correlation effects and the bonding and Cr–C bond strength in Cr(CO)6 (1983) (10)
An ab initio study of the structure and energetics of the bisulfite ion in the gas phase and in aqueous solution (1997) (10)
Crystal structure and u.v. photoelectron spectra of tetrakis-(6-methyl-2-oxopyridinato)dirhodium (1980) (10)
Predictions of tautomeric equilibria in 2-hydroxypyridine and pyridine-2-thiol: correlation effects and possible discrepancies with experiment (1993) (10)
Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline. (2008) (10)
A theoretical study of protonated N2O (1986) (10)
A theoretical study of the infrared spectrum of uracil (1992) (10)
A semiempirical molecular orbital and dynamic NMR study of conformational isomerism in angiotensin-converting enzyme inhibitors (1991) (10)
Configuration interaction calculations of the satellite peaks observed in the core and valence photoelectron spectra of N2 (1976) (10)
The electronic structure of transition metal complexes containing organic ligands (2006) (10)
Stereospecificity in Reactions of Allylstannanes with Aldehydes Explored by Electronic Structure Calculations. (1999) (10)
Theoretical study, including correlation effects, of the low-energy photoelectron spectrum of ozone (1975) (10)
Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite (1997) (10)
An experimental and theoretical study of the ionization energies of Ru2(O2CCF3)4 and Ru2(O2CCF3)4(NO)2 (1989) (9)
Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques. (2014) (9)
Electronic structure of some periodic polymers studied by ESCA and band structure calculation (1975) (9)
Ab initio calculations in extended bases, and localized orbital calculations of the bonding in SO2 and PF3 (1972) (9)
How is NO bound to reduced copper nitrite reductase? A DFT study (2006) (9)
An ab initio coupled Hartree-Fock calculation of the nuclear shielding in the H2/He interacting system (1979) (9)
The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant (2003) (9)
An ab initio molecular orbital study of the structure and vibrational frequencies of methyl copper hydride, CH3CuH (1988) (9)
The development of a PM3 parameter set to describe iron–sulfur proteins (2005) (9)
The structure and intermolecular interactions of a creatininedesigned–receptor complex, studied by ab initiomethods (1997) (9)
Electronic structure of diazocyclopentadiene. A study using low and high energy photoelectron spectroscopy and ab initio molecular orbital calculations (1974) (9)
Ab Initio Quantum Chemical Calculations on Uranyl UO2+ 2, Plutonyl PuO2+ 2, and Their Nitrates and Sulfates. (1995) (9)
Photoelectron studies of boron compounds. Part 4.—Experimental and theoretical studies of diboron tetrachloride and diboron tetrafluoride (1972) (9)
Modelling the photonucleation of water vapour by UV in the presence of oxygen and the absence of pollutants (1995) (9)
Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study (2000) (9)
Ab initio molecular orbital and photoelectron spectroscopic study of the pyridine-boron trifluoride electron-donor-acceptor complex (1988) (9)
Conformational analysis of peptides and proteins (1979) (9)
Adsorption of NxOy-Based Molecules on Large Water Clusters: An Experimental and Theoretical Study (1997) (9)
Localized orbital calculations of the bonding in SO 42−, SO2F2, ClO3F and SOCL2 (1972) (8)
How do enzymes reduce metals? The mechanism of the reduction of Cr(VI) in chromate by cytochrome c7 proteins proposed from DFT calculations. (2011) (8)
Electron spin resonance spectrum of tetraphenylarsonium tetra-chloro-oxochromate(V) (1976) (8)
Quantifying the reactivity of a remarkably long-lived difluorinated enol in acidic methanol via solution kinetics and electronic structure calculations. (2006) (8)
The relation between hydrogen-bond strengths and vibrational frequency shifts: a theoretical study of complexes of oxygen and nitrogen proton acceptors and water (1994) (8)
Equilibrium and activation energetics, and molecular structures in the water-catalysed lactim–lactam tautomerism of 2-pyridone: an ab initio molecular orbital study (1984) (8)
Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study. (2014) (8)
On core level shifts and the charge distribution in substituted metal carbonyls (1972) (8)
Ab initiocalculations of transition metal complexes: VI. Correlation effects in the ground and ionic states of Fe(CO)2(NO)2 (1980) (8)
The rôle of d functions in the Si—N bond (1973) (8)
Multiple melting transitions in fractions of partially isotactic poly(propylene oxide) (1970) (8)
Conformational and solvation aspects of the chorismate–prephenate rearrangement studied by ab initio electronic structure and simulation methods (1997) (8)
QUANTUM CELL MODEL EQUATION OF STATE (1964) (8)
A soft X-ray fluorescence spectrometer for studies of molecular electronic structure (1983) (8)
Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase (2001) (8)
Single‐Particle Theory for Systems at High Densities. II. Solid Argon and Argon—Quinol Clathrate (1965) (8)
Diruthenium(II) tetrakis-6-methyl-2-oxypyridine, [Ru2(mph)4], and comparisons of the metalmetal bonding in [M2(mhp)4] (M = Mo, Ru, or Rh) complexes (1981) (8)
On the nature of the ligand core hole states of transition metal carbonyls (1984) (8)
Electronic structure and photoelectron spectrum of tris(.pi.-allyl)chromium, Cr(.eta.3-C3H5)3 (1981) (8)
An ab initio molecular-orbital study of the structure and spectroscopic properties of CH3AlH (1987) (8)
Photoexcitation and ionisation in nitric oxide: theoretical studies in the static exchange approximation (1982) (8)
An alternative to pseudopotentials: a core—valence approximation scheme for molecular calculations (1980) (8)
Modelling of tautomeric equilibria of 5-hydroxyisoxazole in aqueous solution (1993) (8)
On crystallization kinetics and bulk polymer morphology II—Polypropylene☆ (1968) (8)
Accurate prediction of the solvation of nucleotide base pairs using an ab initio continuum model (1994) (7)
Calculation of transition state structures and kinetic isotope effects in the Claisen rearrangement of allyl vinyl ether and chorismic acid (1994) (7)
Theoretical Studies of Transannular Interactions. IV. The Electronic States of the Paracyclophane Anion (1966) (7)
On the photoelectron spectrum of sulphur trioxide (1976) (7)
Theoretical investigation of the symmetric trisubstituted borazines (1975) (7)
Aspects of the mechanism of catalysis in phospholipase A2. A combined ab initio molecular orbital and molecular mechanics study (1989) (7)
Theoretical and experimental studies of the barrier to amine rotation in creatinine: Influence of solvation models and explicit solvation (1997) (7)
An ab initio molecular orbital study of the structure and vibrational frequencies of CH3MgH (1987) (7)
Configuration interaction calculations of the O1s satellite spectrum of Cr(CO)6 (1983) (7)
Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods (1996) (7)
Electronic structure of some oxyanions studied by X-ray emission and photoelectron spectroscopy (1974) (7)
Electronic structure and low-energy photoelectron spectra of 4,4′-disubstituted 2,2′-bipyridines (1983) (7)
Ab initio calculations of the potential-energy curves of the low-lying states of NeC2+, ArC2+, NeO2+ and ArO2+ (1988) (7)
Theoretical study of the satellite structure in the N1s and O1s photoelectron spectra of p-nitroaniline (1984) (7)
The crystallization of fractions of partially isotactic poly(propylene oxide) (1970) (6)
Ab initio calculation of the potential energy surface and cross sections for the reactions Ne+2 + He → NeHe+ + Ne and Ne+2 + Ne + He (1979) (6)
Interpretative methods in photoelectron spectroscopy: I. The high energy spectra of organic pseudohalides (1973) (6)
Equivalent cores method of computing core electron binding energies (1973) (6)
Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity (2001) (6)
On the geometric structure and vibrational frequencies of o-benzyne. An ab initio study including electron correlation (1987) (6)
The role of tetrahydrobiopterin in catalysis by nitric oxide synthase. (2006) (6)
Electronic structure of the transition-metal nitrates titanium tetranitrate, vanadyl trinitrate, cobalt trinitrate, and copper dinitrate. Studied by low-energy photoelectron spectroscopy and ab initio molecular orbital and scattered wave-X.alpha. calculations (1980) (6)
Metal–metal bond length variations and the electronic structure of dichromium(II) and dimolybdenum(II) complexes (1983) (6)
Core-Level Satellites in the X-ray Photo-Electron Spectra of Tetra-cyanoquinodimethane and its Metal Salts (1972) (6)
A systematic classification of atomic integrals in ab initio molecular orbital calculations. I. The core valence approximation molecular orbital method (1981) (6)
Correlation effects in the nitrogen 1s photoelectron spectrum of nitric oxide (1977) (5)
The photoelectron spectrum of bis(π-allyl)nickel. A comparison between semi-empirical and ab initio green's function methods — a reply (1986) (5)
A new assignment of the metal ionization in the photoelectron spectrum of Mo2(O2CH)4 (1978) (5)
Crystal orbital studies of chemisorption: the adsorption of molecular hydrogen on beryllium (1976) (5)
Comments on the electronic structure and reactivity of chromones (1985) (5)
The charge distribution in complexes Mo–Mo or Cr–Cr ‘quadruple’ bonds, studied by gas-phase X-ray photoelectron spectroscopy (1981) (5)
Electronic structures of transition-metal four-co-ordinated complexes. Part 3. Theoretical ab initio and ultraviolet photoelectron spectroscopy study of nickel(II), palladium(II), and platinum(II) bis(O,O′-diethyl dithiophosphate) square-planar complexes (1990) (5)
Calculation of the satellite structure in the X-ray photoelectron spectra of metal carbonyls (1979) (5)
What form of NG-hydroxy-L-arginine is the intermediate in the mechanism of NO synthase? QM and QM/MM calculations of substrate-active site interactions (2003) (5)
Theoretical study of the structure of some trigonal radicals (1974) (5)
Fixed-frequency and threshold molecular photoelectron spectra of S 1s, Si 1s and Cl 1s core levels (1994) (5)
Ab initio CI calculations on the ionized states of [Co2(η5-C5H5)2(CO)2] and [Co2(η5-C5H5)2(NO)2] (1988) (4)
The valence ionization energies of Ni(CN)42− studied by X-ray emission spectroscopy and by an ab initio green's function calculation (1985) (4)
Molecular structure of tetrakis-µ-trifluoroacetato-dimolybdenum(II), [Mo2(O2CCF3)4]; a gas-phase electron-diffraction study (1979) (4)
Claisen rearrangement of chorismic acid and related analogues: an ab initio molecular orbital study (1994) (4)
The acidity of tert-butyl alcohol in near- and supercritical water: a polarizable continuum approach. (2004) (4)
Accurate calculations of the structure and energy of the π- and σ-succinimidyl radicals: an ab initio study including electron correlation (1987) (4)
Stereochemical control of axial binding for dirhodium(II) complexes (1980) (4)
On the calculation of the valence ionization energies of SiO (1979) (4)
Cluster and crystal orbital approaches to the adsorption of hydrogen on lithium metal (1978) (4)
Contribution of transition-state binding to the catalytic activity of Bacillus subtilis chorismate mutase (1995) (4)
Structural parameters for gaseous TINO3 derived from O 1s ionisation energies (1982) (4)
Ab initio calculations of the structure and infrared spectrum of As2O and As4O (1990) (4)
Accurate prediction of the relative energies of the tautomers of cytosine in the gas phase and in aqueous solution (1984) (4)
Is CrCl2 linear or bent? An Ab initio mo study (1989) (4)
Core electron ionization energies and electronic structure of Ti(NO3)4 and Cu(NO3)2 (1983) (4)
Gas-phase core-electron ionization energies of cyanoguanidine (1982) (4)
Ab initio self-consistent field molecular-orbital calculation of the ground state of tetranitratotitanium(IV); comments on the reactivity of anhydrous metal nitrates (1975) (4)
Single‐crystal model for the bulk crystallization kinetics of poly(ethylene oxide) and polystyrene (1966) (4)
A surprising steric effect on a tandem cycloaddition/ring-opening reaction: rapid syntheses of difluorinated analogues of (hydroxymethyl)conduritols. (2004) (4)
Prediction of tautomeric equilibri of hydroxypyridines by ab initio molecular orbital methods (1982) (4)
Pseudopotential calculations of the geometry and ionization energies of palladium(II) acetylacetonate (1989) (4)
Photoelectron spectra and electronic structure of cyanoguanidine in the gas phase and solid state (1981) (4)
Lithiated tertiary carbanions display variable coordination modes: evidence from DFT and NMR studies. (2012) (4)
Direct evidence for the quadruple metal–metal bond in the octachlorodimolybdenum(II) ion, [Mo2Cl8]4–, using X-ray emission spectroscopy (1978) (4)
On the control of secondary carbanion structure utilising ligand effects during directed metallation (2012) (4)
The calculation of hyperfine coupling constants of NF2 and PF2 by UHF and CI methods (1975) (4)
Integral Equation and ab Initio Study of the Effect of Solvation on Anomeric Equilibria in Aqueous Solution: Application to 4,6-Dimethyl-2-methoxytetrahydropyran (1998) (3)
A theoretical study of the formation of a nitrogen-nitrogen triple bond from RNH2 and NO species: implications for the selective catalytic reduction of nitrogen oxides (2003) (3)
Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods (2006) (3)
Primary kinetic isotope effects in hydride transfer: experimental studies of intramolecular hydride migration and ab initio molecular orbital calculations of model systems (1988) (3)
Ab initio study of the photoelectron spectra and bonding in [Ru2(O2CH)4] and [Ru2(O2CH)4(NO)2]: the effect of axial ligands on metal-metal interactions (1990) (3)
The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols (2000) (3)
An ab initio study of the bonding in molecular phosphorus and nitrogen (1970) (3)
Crystal orbital studies of chemisorption. Adsorption on graphite and aluminium (1978) (3)
ELECTRONIC STRUCTURE OF THE TRANSITION-METAL NITRATES TITANIUM TETRANITRATE, VANADYL TRINITRATE, COBALT TRINITRATE, AND COPPER DINITRATE. STUDIED BY LOW-ENERGY PHOTOELECTRON SPECTROSCOPY AND AB INITIO MOLECULAR ORBITAL AND SCATTERED W (1980) (3)
On the site of protonation of the 2-aminoimidazo[5,1-f][1,2,4]triazine system: X-ray, 13C nuclear magnetic resonance, and CNDO/2 studies (1979) (3)
Fixed-frequency and threshold photoelectron spectroscopy of molecular core levels using synchrotron radiation (1994) (3)
A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins. (2005) (3)
MC-SCF Study of the Diels-Alder Reaction Between Ethylene and Butadiene. (1988) (3)
Experimental Rate Measurements for NS + NO, O2 and NO2, and Electronic Structure Calculations of the Reaction Paths for NS + NO2† (2002) (3)
Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations (2001) (3)
Carbohydrate–aromatic p interactions: a test of density functionals and the DFT-D methodw (2009) (3)
The electronic structure of chromones, studied by low-energy photoelectron spectroscopy and ab initio molecular orbital calculations (1985) (3)
Combined Hartree-Fock and density functional theory: a distributed memory parallel implementation (1994) (3)
Intense satellite peaks in the carbon 1s photoelectron spectra of Mo2(O2CH)4 and Mo2(O2CCH3)4 (1981) (2)
Correlation effects and the metal–ligand bond length in Cr(NO)4 (1986) (2)
On the Intensity Distribution of Excimer Emission (1966) (2)
Separated-channel static-exchange calculations of the photoionisation of the 1πg orbital of O2 (1981) (2)
Electronic structure and valence ionization energies of CrOCl3 studied by ab initio and SW-Xα methods (1980) (2)
Valence ionization energies of Ni(CN)2–4, CO(CN)3–6and Fe(CN)4–6, studied by X-ray emission spectroscopy and ab initio molecular-orbital methods (1988) (2)
Theoretical support for the identification of the microwave line at 93·174 GHz as being due to the molecular ion N2H+ (1975) (2)
Intermediate excitons in molecular crystals: a study of the excited states of crystalline iodine. (1967) (2)
Reactions of Cp2M (M = Ni, V) with dilithium diamido-aryl reagents; retention and oxidation of the transition metal ions. (2013) (2)
ON THE SITE OF PROTONATION OF THE 2‐AMINOIMIDAZO(5,1‐F)(1,2,4)TRIAZINE SYSTEM: X‐RAY, CARBON‐13 NUCLEAR MAGNETIC RESONANCE, AND CNDO/2 STUDIES (1980) (2)
MAVIS: an interactive visualization tool for computational chemistry calculations in a distributed networked environment. (1998) (2)
Primary kinetic hydrogen isotope effects in hydride transfer: ab initio MO and experimental studies (1987) (2)
A corrective potential for hydrogen in density functional calculations (1997) (2)
A quantum hard-sphere equation of state (1963) (2)
Electronic structure of the octachlorodimolybdenum(II) anion using X-ray emission and X-ray photoelectron spectroscopies (1979) (2)
NO reduction: reaction of a readily formed intermediate (NO)3 or (NO)3− (1999) (2)
Correlation Effects in the Ground and Ionic States of Bis(π‐allyl)nickel (1986) (2)
WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN PEROXIDE IN WATER CLUSTERS (1997) (2)
Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions (2009) (2)
A localized orbital interpretation of ESCA chemical shifts on phosphine co-ordination (1971) (2)
Ab initio molecular orbital calculations of the electronic structure of the permanganate and chromate ions (1969) (2)
The importance of correlation effects in the calculation of the valence ionization energies of bis(π-allyl)nickel (1985) (2)
Calculated energetics of rearrangement and fragmentation on the S0 surface of thioformaldehyde (1984) (2)
Quantum Effects in Dilute Solutions (1963) (2)
Quantum Cell Model. II. A Corresponding‐States Approach to an Equation of State at High Densities (1965) (1)
A stepwise reaction path for the homolytic chemisorption of H2 onto the MgO (100) surface (1997) (1)
A theoretical study of the ion structures produced by the reaction of the s-propyl cation with water (1988) (1)
Multiplet splitting and intensity ratio in the N(1s) photoemission spectrum of NO (1975) (1)
The Use of Methods Involving Semiempirical Molecular Orbital Theory to Study the Structure and Reactivity of Transition Metal Complexes (2004) (1)
Photoelectron spectra and bonding of covalent metal nitrates (1979) (1)
Electronic structure of boron hydrides. Ab initio study of B10H14, B10H2–14, and B10H2–12 (1974) (1)
[Fe]-, [Ni–Fe]-, and [Fe–Fe]-Hydrogenases (2013) (1)
Structure and vibrational frequencies of [HCNKrF]+. An ab initio study including electron correlation (1989) (1)
Ab initio study of the structure and vibrational frequencies of the 2B2 state of AlC2H4 (1990) (1)
Variable Photon Energy Photoelectron Spectroscopy of OsO4 and Pseudopotential Calculations of the Valence Ionization Energies of OsO4 and RuO4. (1992) (1)
Modelling of Transition States in Condensed Phase Reactivity Studies (1999) (1)
Electronic structure of nitric acid studied by photoelectron spectroscopy and molecular orbital calculation (1975) (1)
Cyclic allylamine–enamine systems. Part 7. A theoretical study of the relative energies of isomeric cyclic allylamine–enamine systems (1985) (1)
Macromolecular Modelling on the Cray T3D (1999) (1)
QM/MM simulations of carbohydrates (2006) (1)
Correlation Effects in the Ground and Ionized States of Transition Metal Complexes (1986) (1)
Ab initio calculations, including d-orbitals, of the electronic structure of the sulphate ion (1969) (1)
A CONJECTURE ON CONFORMATIONS LEADING TO ENERGY TRAPPING IN HELICAL POLYMERS. (1965) (1)
Non-Dissociative Proton Transfer in 2-Pyridone-2-Hydroxypyridine. An ab initio MO Study. (1987) (1)
Nature of Cr-Cr “Quadruple Bond”. Photoelectron Spectra of Solid Tetra-μ-acetato-dichromium(II), Solid and Gaseous Tetra-μ-trifluoroacetate-dichromium(II), and Gaseous Tetra-μ-{6-methyl-2-hydroxypyridine}-dichromium(II) and -dimolybde (1979) (0)
Theoretical predictions of the geometric structures and photoelectron spectra of Zr(η7-C7H7)(η5-C7H9) and Zr(η6-C7 H8)2 (1992) (0)
ELECTRONIC STRUCTURE OF DIAZOCYCLOPENTADIENE, A STUDY USING LOW AND HIGH ENERGY PHOTOELECTRON SPECTROSCOPY AND AB INITIO MOLECULAR ORBITAL CALCULATIONS (1974) (0)
Hybrid QM/MM studies of serine protease catalysis and inhibition. (2001) (0)
Some Ab initio MO studies relevant to the thermal decomposition of TNT (1989) (0)
Prediction of bond length variation in classical β‐lactam structures and enzymatic ring instability (2009) (0)
ELECTROCHEMICAL OXIDATION OF ORGANOMETALLIC COMPLEXES, CARBENE AND LEWIS BASE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN CARBONYLS (1973) (0)
Use of semi-empirical MO methods to describe transition metal systems. (2004) (0)
AB INITIO SELF-CONSISTENT FIELD MOLECULAR-ORBITAL CALCULATION OF THE GROUND STATE OF TETRANITRATOTITANIUM(IV), COMMENTS ON THE REACTIVITY OF ANHYDROUS METAL NITRATES (1975) (0)
Photoelectron Spectroscopy with Variable Photon Energy: A Study of the Metal Hexacarbonyls, M(CO)6, Where M: Cr, Mo, and W. (1987) (0)
Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling. (2004) (0)
Crystal structure of His143Met rusticyanin (2006) (0)
THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF THE DIBORON AND TETRABORON TETRAHALIDES (B2F4, B2CL4, B4F4, B4CL4) (1974) (0)
Reversible Aryl Migrations in Metalated Ureas: Controlled Inversion of Configuration at a Quaternary Carbon Atom. (2013) (0)
A Theoretical Study of IR Spectrum of Uracil (1992) (0)
Modeling mechanisms of hydron transfer in the condensed phase. (2004) (0)
N to C Aryl Migration in Lithiated Carbamates: α‐Arylation of Benzylic Alcohols. (2009) (0)
INTERPRETATION OF THE VALENCE PHOTOELECTRON SPECTRA OF MN(CO)5H, MN(CO)CH3 AND FE(CO)4H2 (1975) (0)
Hybrid QM/MM simulation of carbohydrates in aqueous solution (2006) (0)
Incorporating electronic polarization in modelling of carbohydrates in aqueous solution. (2004) (0)
Tautomeric Equilibria of Maleic Hydrazide in the Gas Phase and in Aqueous Solution: An Experimental and Theoretical Study. (1993) (0)
Ab initio calculations of the structure and harmonic frequencies of the fluoro(hydrocyano)krypton(II) cation [HCN–Kr–F]+ (1989) (0)
METAL-METAL BOND LENGTH VARIATIONS AND THE ELECTRONIC STRUCTURE OF DICHROMIUM(II) AND DIMOLYBDENUM(II) COMPLEXES (1983) (0)
Role of quantum mechanical tunneling in enzyme catalysis explored by QM/MM calculations. (2001) (0)
Origin of 1,5-Induction in Tin(IV) Halide-Promoted Reactions of 4-Alkoxyalk-2-enylstannanes with Aldehydes. (1998) (0)
Hybrid QM/MM simulations of carbohydrates (2006) (0)
An accurate estimate of the relative energetics of the π- and σ-succinimidyl radicals (1985) (0)
1.27Angstrom Structure of Rusticyanin from Thiobacillus ferrooxidans (2006) (0)
A theoretical study of the site selectivity of activating methylthio and methoxy groups in the synthesis of isoquinolines (1985) (0)
THEORETICAL STUDY ON THE $H_{2}$+ Cl $\rightarrow$ HCl + H POTENTIAL ENERGY SURFACE (1975) (0)
ELECTRON SPIN RESONANCE SPECTRUM OF TETRAPHENYLARSONIUM TETRACHLORO-OXOCHROMATE(V) (1977) (0)
Atmospheric chemistry: Measurements, mechanisms and models - General discussion (1995) (0)
Geometric Structure and Vibrational Frequencies of o-Benzyne. An ab initio Study Including Electron Correlation. (1987) (0)
Primary Kinetic Isotope Effects in Hydride Transfer: Experimental Studies of Intramolecular Hydride Migration and ab initio MO Calculations of Model Systems. (1988) (0)
Reactions of Cp 2 M (M = Ni, V) with dilithium diamido-aryl reagents; retention and oxidation of the transition metal ions † (2013) (0)
PREPARATION AND CRYSTAL STRUCTURE OF TETRACOPPER(I) TETRAKIS(6-METHYL-2-OXYPYRIDINE) (CU4(MHP)4) (1982) (0)
An ab initio MO Study of the Structure and Spectroscopic Properties of CH3AlH. (1988) (0)
Preface | Journal of Molecular Structure: THEOCHEM - Volume 506, Issues 1–3 (2000) (0)
Accurate Calculations of the Structure and Energy of the π- and σ-Succinimidyl Radicals: An ab initio Study Including Electron Correlation. (1987) (0)
Transitions in bulk polymers (1964) (0)
Accurate Prediction of the Solvation of Nucleotide Base Pairs (I)/(II) and (III)/(IV) Using an ab initio Continuum Model (1995) (0)
ELECTRONIC STRUCTURE AND PHOTOELECTRON SPECTRUM OF TRIS(Π-ALLYL)CHROMIUM, CR(η3-C3H5)3 (1981) (0)
A Surprising Steric Effect on a Tandem Cycloaddition/Ring‐Opening Reaction: Rapid Syntheses of Difluorinated Analogues of (Hydroxymethyl)conduritols. (2004) (0)
MOLECULAR STRUCTURE OF TETRAKIS-μ-TRIFLUOROACETATODIMOLYBDENUM(II), (MO2(O2CCF3)4); A GAS-PHASE ELECTRON DIFFRACTION STUDY (1979) (0)
On the relationship between structure and reaction rate in olefin ring-closing metathesis w (2010) (0)
Switchable surfactants: Small 5/2009 (2009) (0)
Pseudopotential calculations of the structure and harmonic frequencies of HSbO3 and HAsO3 (1990) (0)
CYCLIC ALLYLAMINE-ENAMINE SYSTEMS. PART 7. A THEORETICAL STUDY OF THE RELATIVE ENERGIES OF ISOMERIC CYCLIC ALLYLAMINE-ENAMINE SYSTEMS (1985) (0)

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What Schools Are Affiliated With Ian Harvey Hillier?

Ian Harvey Hillier is affiliated with the following schools:

University of Chicago
University of Manchester